N-[(3R,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 822460
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H29N3O3/c1-14(24)21-19-13-23(12-18(19)15-4-5-15)20(25)16-6-8-22(9-7-16)11-17-3-2-10-26-17/h2-3,10,15-16,18-19H,4-9,11-13H2,1H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: RNGZQHCHELRMAD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.662621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2635307
• LogD (pH = 7.4): -0.48975462
• Log P: 0.40565947
• 摩尔折射率: 98.7131 cm^3
• 极化性: 38.428616 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.34
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5