N-[(2R,3R)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 386597
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)c1ccc(n3nccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)n1cccn1)cccc2
• InChI: InChI=1S/C27H30N4O3/c1-3-23(32)29-24-21-7-4-5-8-22(21)27(25(24)34-2)13-17-30(18-14-27)26(33)19-9-11-20(12-10-19)31-16-6-15-28-31/h4-12,15-16,24-25H,3,13-14,17-18H2,1-2H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: LXVCRHDJZBFMLB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[4-(pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[4-(1H-pyrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.203871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8837512
• LogD (pH = 7.4): 2.8838072
• Log P: 2.8838086
• 摩尔折射率: 130.9936 cm^3
• 极化性: 50.523983 Å^3
• 极化表面积: 76.46 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: 2.56
• LOG S: -6.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3