[(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 363264
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(C)C)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)9-13-10-23(11-14(13)12-24)17-15-7-5-6-8-16(15)19-18(20-17)22(3)4/h13-14,24H,5-12H2,1-4H3/t13-,14-/m1/s1
• InChIKey: HSLOCWVDTFFQHC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9287488
• LogD (pH = 7.4): -0.2024477
• Log P: 1.9194827
• 摩尔折射率: 100.7682 cm^3
• 极化性: 37.12759 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.38
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5