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

• ChemBase编号: 613988
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(Cc3n(C4CC4)cnc3)C2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)C(=O)N)Cc1cncn1C1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)15-9-23(8-14-7-21-11-24(14)13-3-4-13)10-16(15)22-18(26)19(5-6-19)17(20)25/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H2,20,25)(H,22,26)/t15-,16+/m1/s1
• InChIKey: GYZXQCOTRVSXRD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{(3R*,4S*)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.198999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9480745
• LogD (pH = 7.4): -0.33070505
• Log P: 0.30695078
• 摩尔折射率: 98.5067 cm^3
• 极化性: 38.300705 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.83
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7