3-[(2-methoxyethyl)(methyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 576055
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCN(CCOC)C)C[C@H](C1)CC2
• Canonical SMILES: COCCN(CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C20H30N4O3/c1-22(11-12-27-2)10-7-19(25)24-14-16-3-4-18(24)15-23(13-16)20(26)17-5-8-21-9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: NKVKEVZGSZJYAU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)(methyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-[(2-methoxyethyl)(methyl)amino]-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-methoxyethyl)-N-methyl-3-oxo-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3336015
• LogD (pH = 7.4): -1.6686028
• Log P: -0.2207984
• 摩尔折射率: 104.0875 cm^3
• 极化性: 40.031612 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.39
• LOG S: -2.05
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7