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

• ChemBase编号: 518568
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCN3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(7-12-22-10-1-2-11-22)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,1-4,7,10-15H2/t16-,18+/m0/s1
• InChIKey: MDAVXHCTQFPETE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(1-pyrrolidinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1118011
• LogD (pH = 7.4): -1.7117308
• Log P: 0.23197457
• 摩尔折射率: 100.585 cm^3
• 极化性: 38.600006 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4