N-[(3R,4S)-4-cyclopropyl-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 587963
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCC=C(C)C)(CC1)Cn1cncc1
• Canonical SMILES: CC(=CCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C21H32N4O/c1-16(2)4-3-10-24-12-18(17-5-6-17)19(13-24)23-20(26)21(7-8-21)14-25-11-9-22-15-25/h4,9,11,15,17-19H,3,5-8,10,12-14H2,1-2H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: UOXKTLAYONXWFA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methyl-3-penten-1-yl)-3-pyrrolidinyl]-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.655481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6497242
• LogD (pH = 7.4): 0.23949595
• Log P: 2.2093952
• 摩尔折射率: 104.9084 cm^3
• 极化性: 40.59843 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8