N-[(2R,3R)-2-methoxy-1'-(naphthalene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 350481
• 分子式: C31H29N3O3
• 平均质量: 491.58026
• 单一同位素质量: 491.2208918
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cccc3)cccc2
• InChI: InChI=1S/C31H29N3O3/c1-37-28-27(33-29(35)26-12-6-7-17-32-26)24-10-4-5-11-25(24)31(28)15-18-34(19-16-31)30(36)23-14-13-21-8-2-3-9-22(21)20-23/h2-14,17,20,27-28H,15-16,18-19H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: INQABPJDVJZISG-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(naphthalene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(naphthalene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-naphthoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.564537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1092663
• LogD (pH = 7.4): 4.1092806
• Log P: 4.1092834
• 摩尔折射率: 142.5968 cm^3
• 极化性: 55.768955 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3