N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 778581
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1sc(nc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1sc(nc1C)C)cccc2
• InChI: InChI=1S/C27H30N4O3S/c1-17-22(35-18(2)29-17)16-23(32)31-14-11-27(12-15-31)20-9-5-4-8-19(20)24(25(27)34-3)30-26(33)21-10-6-7-13-28-21/h4-10,13,24-25H,11-12,14-16H2,1-3H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: NFPYVGAURHVUTM-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.532681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.143742
• LogD (pH = 7.4): 2.1456122
• Log P: 2.145639
• 摩尔折射率: 134.2227 cm^3
• 极化性: 51.619473 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.17
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4