(3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 671711
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O/c1-13-10-17(14(2)23(13)16-6-4-3-5-7-16)20(24)22-11-18(15-8-9-15)19(21)12-22/h3-7,10,15,18-19H,8-9,11-12,21H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SMJLMIWOCRTPQH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4486913
• LogD (pH = 7.4): 0.5558067
• Log P: 2.530283
• 摩尔折射率: 107.2618 cm^3
• 极化性: 37.648415 Å^3
• 极化表面积: 51.26 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: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 3