(3R,4S)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 754338
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C19H26ClN3O/c20-17-7-6-14(22-8-2-1-3-9-22)10-15(17)19(24)23-11-16(13-4-5-13)18(21)12-23/h6-7,10,13,16,18H,1-5,8-9,11-12,21H2/t16-,18+/m1/s1
• InChIKey: UZEWSKSZXSFMHU-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(2-chloro-5-piperidin-1-ylbenzoyl)-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25591618
• LogD (pH = 7.4): 0.75750506
• Log P: 2.7320964
• 摩尔折射率: 98.5854 cm^3
• 极化性: 37.61115 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: 2.62
• LOG S: -3.97
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3