(1S,5R)-6-(cyclopropylmethyl)-3-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 748752
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-4-9-24-15(3)19(14(2)21-24)13-22-11-17-7-8-18(12-22)23(20(17)25)10-16-5-6-16/h4,16-18H,1,5-13H2,2-3H3/t17-,18+/m0/s1
• InChIKey: SBGWIZROIZDNPR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(cyclopropylmethyl)-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): -0.31918657
• LogD (pH = 7.4): 1.4089328
• Log P: 1.9429309
• 摩尔折射率: 111.8947 cm^3
• 极化性: 38.585915 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6