1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 424092
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)CCc2cscc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCc1cscc1
• InChI: InChI=1S/C20H25N3OS/c24-20(4-2-17-7-10-25-15-17)23-13-18-1-3-19(23)14-22(12-18)11-16-5-8-21-9-6-16/h5-10,15,18-19H,1-4,11-14H2/t18-,19+/m0/s1
• InChIKey: QYLDRGFSBFHSER-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-[3-(3-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25441742
• LogD (pH = 7.4): 1.5212561
• Log P: 2.4004207
• 摩尔折射率: 101.0152 cm^3
• 极化性: 39.201492 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5