(1S,5R)-3-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 318294
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nnc4c3cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-19(9-10-25-18-4-2-1-3-17(18)21-22-25)23-12-15-7-8-16(13-23)24(20(15)27)11-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16+/m0/s1
• InChIKey: QJXTTWSOFXAMGX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.318606
• LogD (pH = 7.4): 1.3186108
• Log P: 1.3186108
• 摩尔折射率: 111.1604 cm^3
• 极化性: 39.783512 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5