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

• ChemBase编号: 677340
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccc(cc3)C)CC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H29N3O2/c1-14-2-4-16(5-3-14)20(25)23-10-8-17(9-11-23)21(26)24-12-18(15-6-7-15)19(22)13-24/h2-5,15,17-19H,6-13,22H2,1H3/t18-,19+/m1/s1
• InChIKey: XLCSVJFSVZPJMO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.582434
• LogD (pH = 7.4): -0.5782216
• Log P: 1.3965833
• 摩尔折射率: 102.2487 cm^3
• 极化性: 39.412933 Å^3
• 极化表面积: 66.64 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: 0.98
• LOG S: -2.63
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3