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

• ChemBase编号: 534769
• 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](C3CC3)CN(Cc3nc(c(n3C)C)C)C2)(CC1)C(=O)N
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-11-12(2)23(3)16(21-11)10-24-8-14(13-4-5-13)15(9-24)22-18(26)19(6-7-19)17(20)25/h13-15H,4-10H2,1-3H3,(H2,20,25)(H,22,26)/t14-,15+/m1/s1
• InChIKey: YCKDUGSDYXSWCV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8410388
• LogD (pH = 7.4): -0.37891933
• Log P: -0.13824284
• 摩尔折射率: 98.684 cm^3
• 极化性: 38.151196 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6