N'1-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 620965
• 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](C3CC3)CN(C2)Cc2oc(cc2)CCC)(CC1)C(=O)N
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-14-6-7-15(26-14)10-23-11-16(13-4-5-13)17(12-23)22-19(25)20(8-9-20)18(21)24/h6-7,13,16-17H,2-5,8-12H2,1H3,(H2,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: BNBDIEGZDOXDDU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-4-cyclopropyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(5-propyl-2-furyl)methyl]-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.888839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.09799
• LogD (pH = 7.4): 0.6755685
• Log P: 1.5793521
• 摩尔折射率: 98.4299 cm^3
• 极化性: 38.35339 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 8