N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 636002
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H31N3O3/c1-15-8-19-20(27-7-6-26-19)9-17(15)12-24-11-16-4-5-18(24)13-23(10-16)14-21(25)22(2)3/h8-9,16,18H,4-7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WYJQHOHKKPTILJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5613388
• LogD (pH = 7.4): 0.21387456
• Log P: 1.4767951
• 摩尔折射率: 106.171 cm^3
• 极化性: 41.29976 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4