N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 428669
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCN(C(=O)C)CC2)C2CC2)c(occ1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)N1C[C@@H]([C@H](C1)NC(=O)c1ccoc1C)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-13-17(7-10-26-13)20(25)21-19-12-23(11-18(19)15-3-4-15)16-5-8-22(9-6-16)14(2)24/h7,10,15-16,18-19H,3-6,8-9,11-12H2,1-2H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: VMCMUNHRNRPZFP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methylfuran-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.576819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.784473
• LogD (pH = 7.4): -1.1416171
• Log P: 0.3551013
• 摩尔折射率: 99.768 cm^3
• 极化性: 38.148693 Å^3
• 极化表面积: 65.79 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: 1.51
• LOG S: -3.11
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4