(1S,5R)-3-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 466959
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3n(C4CC4)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C21H24N4O2/c26-20-15-6-7-18(25(20)13-16-4-1-2-10-22-16)14-23(12-15)21(27)19-5-3-11-24(19)17-8-9-17/h1-5,10-11,15,17-18H,6-9,12-14H2/t15-,18+/m0/s1
• InChIKey: UDDBLXAXXQOBHE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-cyclopropylpyrrole-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2886336
• LogD (pH = 7.4): 1.306079
• Log P: 1.3063064
• 摩尔折射率: 101.1522 cm^3
• 极化性: 38.77408 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4