(3R,4S)-4-(4-{3-azaspiro[5.5]undecan-9-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 388342
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(C2CCC3(CC2)CCNCC3)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H35N3O2/c23-18-15-24-14-17(18)22-11-1-10-21(12-13-22)16-2-4-19(5-3-16)6-8-20-9-7-19/h16-18,20,23H,1-15H2/t17-,18-/m0/s1
• InChIKey: HPQZPIIUZGFMEC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{3-azaspiro[5.5]undecan-9-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{3-azaspiro[5.5]undecan-9-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(3-azaspiro[5.5]undec-9-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2273703
• LogD (pH = 7.4): -4.6210313
• Log P: 0.554573
• 摩尔折射率: 96.8789 cm^3
• 极化性: 38.69981 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.26
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 2