(3R,4S)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-phenylpyrrolidin-3-amine

• ChemBase编号: 415947
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H19ClN4O/c1-12-18(24-9-14(20)7-8-17(24)22-12)19(25)23-10-15(16(21)11-23)13-5-3-2-4-6-13/h2-9,15-16H,10-11,21H2,1H3/t15-,16+/m1/s1
• InChIKey: JUJVBXVCAXXKIM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4861228
• LogD (pH = 7.4): -0.103950046
• Log P: 1.4773034
• 摩尔折射率: 99.1098 cm^3
• 极化性: 37.525166 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 2