N-[(3R,5S)-1-(3-hydroxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide

• ChemBase编号: 736176
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N[C@@H]1C[C@H](N(C1)CCCO)C(=O)NC
• Canonical SMILES: OCCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1cc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H26N4O4/c1-20-19(26)17-10-13(11-23(17)6-3-7-24)21-18(25)16-9-12-8-14(27-2)4-5-15(12)22-16/h4-5,8-9,13,17,22,24H,3,6-7,10-11H2,1-2H3,(H,20,26)(H,21,25)/t13-,17+/m1/s1
• InChIKey: OZILKFJZYGDMKJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(3-hydroxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(3-hydroxypropyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide
• 别名: N-{(3R,5S)-1-(3-hydroxypropyl)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}-5-methoxy-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.689826
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9999565
• LogD (pH = 7.4): -0.7525822
• Log P: -0.6479688
• 摩尔折射率: 101.7525 cm^3
• 极化性: 40.094402 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.57
• LOG S: -2.75
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 7