(3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 738999
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c19-16-12-21(11-15(16)13-5-6-13)18(22)14-3-1-2-4-17(14)20-7-9-23-10-8-20/h1-4,13,15-16H,5-12,19H2/t15-,16+/m1/s1
• InChIKey: MPTPZQIAFFPJTE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(2-morpholin-4-ylbenzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9197893
• LogD (pH = 7.4): -0.9152912
• Log P: 1.0591851
• 摩尔折射率: 90.7131 cm^3
• 极化性: 34.590263 Å^3
• 极化表面积: 58.8 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: 1
• Log P: -0.53
• LOG S: -2.36
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3