(3R,4S)-4-cyclopropyl-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 395403
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-22-12-4-5-15-11(6-12)7-16(19-15)17(21)20-8-13(10-2-3-10)14(18)9-20/h4-7,10,13-14,19H,2-3,8-9,18H2,1H3/t13-,14+/m1/s1
• InChIKey: CPLLZPSHVLQHOM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.6551075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9482379
• LogD (pH = 7.4): -0.9437232
• Log P: 1.0307336
• 摩尔折射率: 84.6372 cm^3
• 极化性: 33.848747 Å^3
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.69
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3