(3R,4S)-4-cyclopropyl-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 757697
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-17-4-2-3-16(11-17)21(26)23-9-7-15(8-10-23)20(25)24-12-18(14-5-6-14)19(22)13-24/h2-4,11,14-15,18-19H,5-10,12-13,22H2,1H3/t18-,19+/m1/s1
• InChIKey: YLKMGRIVPNTKNI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[1-(3-methoxybenzoyl)piperidin-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2535267
• LogD (pH = 7.4): -1.2493143
• Log P: 0.7254906
• 摩尔折射率: 103.6707 cm^3
• 极化性: 40.173935 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4