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

• ChemBase编号: 349826
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C19H27N3O/c20-18-13-22(12-17(18)14-4-5-14)19(23)15-6-8-16(9-7-15)21-10-2-1-3-11-21/h6-9,14,17-18H,1-5,10-13,20H2/t17-,18+/m1/s1
• InChIKey: TYPUKGLXTDNQFK-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86570567
• LogD (pH = 7.4): 0.15338592
• Log P: 2.1280518
• 摩尔折射率: 93.7806 cm^3
• 极化性: 35.7382 Å^3
• 极化表面积: 49.57 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: 1.58
• LOG S: -2.83
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3