1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 481970
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCN1CCN(CCC1)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCN1CCCN(CC1)C)O
• InChI: InChI=1S/C19H35N3O3/c1-18(25-3)15-16(23)19(18)6-11-22(12-7-19)17(24)5-10-21-9-4-8-20(2)13-14-21/h16,23H,4-15H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DWNWDUHIGGEVPI-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.431603
• LogD (pH = 7.4): -2.8998504
• Log P: -0.7397835
• 摩尔折射率: 99.6445 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.36
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4