[(3R,4R)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 461455
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H29N3O3/c1-14-3-4-19-18(9-14)15(2)20(22-19)21(26)24-11-16(17(12-24)13-25)10-23-5-7-27-8-6-23/h3-4,9,16-17,22,25H,5-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IQNPMXAZNCGWQA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.738596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54825634
• LogD (pH = 7.4): 0.94060427
• Log P: 1.1525896
• 摩尔折射率: 106.9215 cm^3
• 极化性: 41.6927 Å^3
• 极化表面积: 68.8 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: 2
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4