N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 554293
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CCOC)C2CC2)nc2c(c(n1)C)CCCC2
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H30N4O2/c1-13-15-5-3-4-6-17(15)23-20(21-13)24-11-16(14-7-8-14)18(12-24)22-19(25)9-10-26-2/h14,16,18H,3-12H2,1-2H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: VMJULCPFAGCRPS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.397766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0314271
• LogD (pH = 7.4): 2.0736802
• Log P: 2.074247
• 摩尔折射率: 101.6236 cm^3
• 极化性: 38.63567 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6