N-(furan-2-ylmethyl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase编号: 464478
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c25-18(22-11-17-3-1-10-26-17)6-9-23-12-15-4-5-16(23)14-24(13-15)19-20-7-2-8-21-19/h1-3,7-8,10,15-16H,4-6,9,11-14H2,(H,22,25)/t15-,16-/m1/s1
• InChIKey: WOLKPNNSMRQYDM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• 别名: N-(2-furylmethyl)-3-[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.489821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8662795
• LogD (pH = 7.4): -0.16553508
• Log P: 1.1702204
• 摩尔折射率: 99.4748 cm^3
• 极化性: 37.684345 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6